(2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid

C21H22F3N5O3 — CID 16662097

IUPAC(2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESN[C@@H](C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N5O.C2HF3O2/c20-18(14-4-2-1-3-5-14)19(25)24-10-8-23(9-11-24)16-6-7-17-15(12-16)13-21-22-17;3-2(4,5)1(6)7/h1-7,12-13,18H,8-11,20H2,(H,21,22);(H,6,7)/t18-;/m1./s1
InChIKeyAQDQNTDQZRNRNC-GMUIIQOCSA-N
MW449.43 g/mol
LogP2.54
Rot. Bonds3

About (2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid

(2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid (PubChem CID 16662097) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is (2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
PubChem CID16662097
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name(2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESN[C@@H](C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N5O.C2HF3O2/c20-18(14-4-2-1-3-5-14)19(25)24-10-8-23(9-11-24)16-6-7-17-15(12-16)13-21-22-17;3-2(4,5)1(6)7/h1-7,12-13,18H,8-11,20H2,(H,21,22);(H,6,7)/t18-;/m1./s1
InChIKeyAQDQNTDQZRNRNC-GMUIIQOCSA-N
XLogP2.54
TPSA115.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid (CID 16662097) is (2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid is N[C@@H](C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is AQDQNTDQZRNRNC-GMUIIQOCSA-N. The full InChI is InChI=1S/C19H21N5O.C2HF3O2/c20-18(14-4-2-1-3-5-14)19(25)24-10-8-23(9-11-24)16-6-7-17-15(12-16)13-21-22-17;3-2(4,5)1(6)7/h1-7,12-13,18H,8-11,20H2,(H,21,22);(H,6,7)/t18-;/m1./s1.
What are the key properties of (2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
(2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 449.43 g/mol, XLogP of 2.54, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16662097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).